NP-MRD: Showing NP-Card for methyl (2z)-4-[(1s,2s,15s,17s,19r)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate (NP0328720)

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Record Information

Version

2.0

Created at

2022-09-12 12:27:12 UTC

Updated at

2022-09-12 12:27:12 UTC

NP-MRD ID

NP0328720

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2z)-4-[(1s,2s,15s,17s,19r)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate

Description

Methyl (2Z)-4-[(1S,2S,15S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]Docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. methyl (2z)-4-[(1s,2s,15s,17s,19r)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate is found in Garcinia hanburyi. Based on a literature review very few articles have been published on methyl (2Z)-4-[(1S,2S,15S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]Docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122214272D          

 42 47  0  0  1  0            999 V2000
   -0.8808   -4.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122214272D          

 42 47  0  0  1  0            999 V2000
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    0.4186   -1.0271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2901   -1.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5317   -1.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -1.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -0.6075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1426   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    0.5552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7707    0.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955    0.4885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2929    0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    1.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440    0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    1.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    0.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838   -0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -1.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   -2.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -3.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306   -4.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -3.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681   -0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966   -0.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3026   -0.3819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9357   -1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995   -0.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270   -1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5813   -0.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8115   -0.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736   -0.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -0.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  2  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 18 34  1  0  0  0  0
 14 34  1  0  0  0  0
  9 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 24 40  1  0  0  0  0
 16 41  1  0  0  0  0
  9 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0328720

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(\C)=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C[C@@H]4C(=O)C5=C(O)C6=C(OC(C)(C)C=C6)C(CC=C(C)C)=C5O[C@@]134)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H40O8/c1-17(2)9-10-21-27-20(12-13-31(4,5)40-27)25(35)24-26(36)22-15-19-16-23-32(6,7)42-33(29(19)37,34(22,23)41-28(21)24)14-11-18(3)30(38)39-8/h9,11-13,19,22-23,35H,10,14-16H2,1-8H3/b18-11-/t19-,22-,23+,33+,34-/m1/s1

> <INCHI_KEY>
JTEQWNATEJGXHW-ZBKZHLKWSA-N

> <FORMULA>
C34H40O8

> <MOLECULAR_WEIGHT>
576.686

> <EXACT_MASS>
576.272318248

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.72639557588682

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2Z)-4-[(1S,2S,15S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate

> <JCHEM_LOGP>
6.574928832333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.63120212533788

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.542613862942963

> <JCHEM_PKA_STRONGEST_BASIC>
-4.129762331466975

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
159.3292

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2Z)-4-[(1S,2S,15S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.644  -9.107   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.317  -8.326   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.331  -6.786   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.996  -6.004   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.671  -6.027   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.998  -6.809   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.684  -4.487   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.239  -3.636   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.781  -1.917   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.408  -2.839   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.993  -2.952   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.264  -4.608   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.630  -2.503   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.275  -1.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.266  -0.036   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.027   1.036   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.439   1.776   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.792   0.912   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.280   1.581   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.343   3.218   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.563   0.699   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.989   1.281   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.285   2.846   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.206   0.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.996  -1.189   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.571  -1.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.632  -3.503   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.403  -4.919   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.600  -6.233   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.337  -7.586   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.061  -6.195   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.354  -0.826   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.914  -1.410   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.432  -0.713   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.213  -2.132   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.639  -1.551   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.437  -2.953   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.285  -1.624   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.848  -0.025   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.631   0.919   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.697  -0.877   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.337  -0.844   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   34   41                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   41                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   34                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   32                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   40                                                  
CONECT   25   24   26   35                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26   21   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   18   14    9                                             
CONECT   35   25   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39   24                                                       
CONECT   41   16    9   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2Z)-4-[(1S,2S,15S,17S,19R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0,.0,.0,.0,]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₄H₄₀O₈

Average Mass

576.6860 Da

Monoisotopic Mass

576.27232 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C(\C)=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C[C@@H]4C(=O)C5=C(O)C6=C(OC(C)(C)C=C6)C(CC=C(C)C)=C5O[C@@]134)C2=O

InChI Identifier

InChI=1S/C34H40O8/c1-17(2)9-10-21-27-20(12-13-31(4,5)40-27)25(35)24-26(36)22-15-19-16-23-32(6,7)42-33(29(19)37,34(22,23)41-28(21)24)14-11-18(3)30(38)39-8/h9,11-13,19,22-23,35H,10,14-16H2,1-8H3/b18-11-/t19-,22-,23+,33+,34-/m1/s1

InChI Key

JTEQWNATEJGXHW-ZBKZHLKWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Garcinia hanburyi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Aromatic monoterpenoid
Monoterpenoid
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Fatty acid ester
Oxepane
Fatty acyl
Benzenoid
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Methyl ester
Enoate ester
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163191032

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2z)-4-[(1s,2s,15s,17s,19r)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate (NP0328720)

MOL for NP0328720 (methyl (2z)-4-[(1s,2s,15s,17s,19r)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate)

3D MOL for NP0328720 (methyl (2z)-4-[(1s,2s,15s,17s,19r)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate)

3D SDF for NP0328720 (methyl (2z)-4-[(1s,2s,15s,17s,19r)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate)

3D-SDF for NP0328720 (methyl (2z)-4-[(1s,2s,15s,17s,19r)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate)

PDB for NP0328720 (methyl (2z)-4-[(1s,2s,15s,17s,19r)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate)

3D PDB for NP0328720 (methyl (2z)-4-[(1s,2s,15s,17s,19r)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate)

SMILES for NP0328720 (methyl (2z)-4-[(1s,2s,15s,17s,19r)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate)

INCHI for NP0328720 (methyl (2z)-4-[(1s,2s,15s,17s,19r)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate)

Structure for NP0328720 (methyl (2z)-4-[(1s,2s,15s,17s,19r)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate)

3D Structure for NP0328720 (methyl (2z)-4-[(1s,2s,15s,17s,19r)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12-tetraen-19-yl]-2-methylbut-2-enoate)